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A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case Study

[Image: see text] In this work, a new protocol for the calculation of valence-to-core resonant X-ray emission (VtC RXES) spectra is introduced. The approach is based on the previously developed restricted open configuration interaction with singles (ROCIS) method and its parametrized version, based...

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Detalles Bibliográficos
Autores principales:	Maganas, Dimitrios, DeBeer, Serena, Neese, Frank
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2017
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5692824/ https://www.ncbi.nlm.nih.gov/pubmed/28920680 http://dx.doi.org/10.1021/acs.inorgchem.7b01810

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